CAS 402-23-3|1-(bromomethyl)-3-(trifluoromethyl)benzene|3-(Trifluoromethyl)benzyl bromide|1-(bromomethyl)-3-(trifluoromethyl)benzene|3-(Bromomethyl)benzotrifluoride|3-(Trifluoromethyl)benzyl bromide...

General Information

Structure

Molecular Formula

C₈H₆BrF₃

Molecular Mass

239.0324496

Exact Mass

237.96049685

Charge

InChI

InChI=1S/C8H6BrF3/c9-5-6-2-1-3-7(4-6)8(10,11)12/h1-4H,5H2

InChIKey

MYYYZNVAUZVXBO-UHFFFAOYSA-N

Canonic Smiles

BrCc1cccc(c1)C(F)(F)F

Isomeric Smiles

c1cc(cc(c1)CBr)C(F)(F)F

Calculated Properties

JChem

H Acceptors

H Donor

LogD (pH = 5.5)

3.6238317

LogD (pH = 7.4)

3.6238317

Log P

3.6238317

Molar Refractivity

44.8821

Polarizability

16.32559

Polar Surface Area

0.0

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Names and Identifiers

IUPAC Traditional name

1-(bromomethyl)-3-(trifluoromethyl)benzene

Synonyms

3-(Trifluoromethyl)benzyl bromide3-(Bromomethyl)benzotrifluoride3-(Trifluoromethyl)benzyl bromide 98%1-(Bromomethyl)-3-(trifluoromethyl)benzene3-(三氟甲基)溴苄α′-溴-α,α,α-三氟间二甲苯α′-Bromo-α,α,α-trifluoro-m-xylene3-(Trifluoromethyl)benzyl bromide3-(Trifluoromethyl)benzyl Bromide3-(三氟甲基)苯甲酰溴m-(Trifluoromethyl)benzyl Bromideα'-Bromo-α,α,α-trifluoro-m-xylene3-(Bromomethyl)-1-(trifluoromethyl)benzenealpha'-Bromo-alpha,alpha,alpha-trifluoro-m-xylene1-(Bromomethyl)-3-(trifluoromethyl)benzene

IUPAC name

1-(bromomethyl)-3-(trifluoromethyl)benzene

Names and Identifiers

Registration numbers

CAS Number

MDL Number

Beilstein Number

EC Number